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Browsing Balasubramanian Sundaram by Issue Date

Browsing Balasubramanian Sundaram by Issue Date

Now showing items 1-20 of 33

Quantitative Prediction of Physical Properties of Imidazolium Based Room Temperature Ionic Liquids through Determination of Condensed Phase Site Charges: A Refined Force Field

Mondal, Anirban; Balasubramanian, Sundaram (American Chemical Society, 2014)

Quantitative prediction of physical properties of room temperature ionic liquids through nonpolarizable force field based molecular dynamics simulations is a challenging task. The challenge lies in the fact that mean ion ...
Carbonic acid: molecule, crystal and aqueous solution

Reddy, Sandeep K.; Balasubramanian, Sundaram (Royal Society of Chemistry, 2014)

Carbonic acid (CA) is a crucial species in the equilibrium between carbon dioxide, water and many minerals. Yet many of its properties have either not been studied at all, or have been misunderstood. Its short lifetime in ...
Intermolecular structure in tri-n-butyl phosphate/n-octane mixtures: a molecular dynamics simulation study

Mondal, Anirban; Balasubramanian, Sundaram (Indian Academy of Sciences, 2014)

Tri-n-butyl phosphate (TBP) is an important extractant for heavy metal ions. The microscopic structure of TBP/n-octane mixtures as a function of concentration of TBP is examined through atomistic molecular dynamics ...
Charge-transfer complexation between naphthalene diimides and aromatic solvents

Kulkarni, Chidambar; Periyasamy, Ganga; Balasubramanian, Sundaram; George, Subi Jacob (Royal Society of Chemistry, 2014)

Naphthalene diimides (NDIs) form emissive ground-state charge-transfer (CT) complexes with various electron rich aromatic solvents like benzene, o-xylene and mesitylene. TD-DFT calculation of the complexes suggests CT ...
A Molecular Dynamics Study of Collective Transport Properties of Imidazolium-Based Room-Temperature Ionic Liquids

Mondal, Anirban; Balasubramanian, Sundaram (American Chemical Society, 2014)

Transport properties of five room-temperature ionic liquids based on the 1-butyl-3-methylimidazolium cation with any of the following anions, [PF6](-), [BF4](-), [CF3SO3](-), [NTf2](-), and [NO3](-), were determined from ...
Effect of cation symmetry on the organization of ionic liquids near a charged mica surface

Payal, Rajdeep Singh; Balasubramanian, Sundaram (IoP Publishing Ltd, 2014)

Atomistic molecular dynamics simulations have been carried out to understand the effect of the symmetry of cations on the microscopic organization of ionic liquids near a charged mica surface. Ionic liquids with a ...
Supramolecular Polymerization of Benzene-1,3,5-tricarboxamide: A Molecular Dynamics Simulation Study

Bejagam, Karteek K.; Fiorin, Giacomo; Klein, Michael L.; Balasubramanian, Sundaram (American Chemical Society, 2014)

Supramolecular polymerization in the family of benzene-1,3,5-tricarboxamide (BTA) has been investigated using atomistic molecular dynamics (MD) simulations. Gas phase calculations using a nonpolarizable force field reproduce ...
Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study

Payal, Rajdeep Singh; Balasubramanian, Sundaram (Royal Society of Chemistry, 2014)

Interactions determining the dissolution of a monomer of beta-cellulose, i.e., cellobiose in a room temperature ionic liquid, [Emim][OAc], have been studied using ab initio molecular dynamics simulations. Although anions ...
Synthesis, Characterization, and Modeling of a Functional Conjugated Microporous Polymer: CO2 Storage and Light Harvesting

Suresh, Venkata M.; Bonakala, Satyanarayana; Roy, Syamantak; Balasubramanian, Sundaram; Maji, Tapas Kumar (American Chemical Society, 2014)

A Rationalization of structure and properties of amorphous porous solids at the microscopic level is essential in developing advanced materials. We delineate the structural modeling of a designed tetraphenylethene-based ...
Amide Functionalized Microporous Organic Polymer (Am-MOP) for Selective CO2 Sorption and Catalysis

Suresh, Venkata M.; Bonakala, Satyanarayana; Atreya, Hanudatta S.; Balasubramanian, Sundaram; Maji, Tapas Kumar (American Chemical Society, 2014)

We report the design and synthesis of an amide functionalized microporous organic polymer (Am-MOP) prepared from trimesic acid and p-phenylenediamine using thionyl chloride as a reagent. Polar amide (CONH) functional groups ...
Elucidating the interaction of H2O2 with polar amino acids - Quantum chemical calculations

Karmakar, Tarak; Balasubramanian, Sundaram (Elsevier Science Bv, 2014)

Quantum chemical calculations have been carried out to investigate the interaction motifs of H2O2 with polar amino acid residues. Binding energies obtained from gas phase and continuum solvent phase calculations range ...
Two 3D metal-organic frameworks of Cd(II): modulation of structures and porous properties based on linker functionalities

Haldar, Ritesh; Bonakala, Satyanarayana; Kanoo, Prakash; Balasubramanian, Sundaram; Maji, Tapas Kumar (Royal Society of Chemistry, 2014)

Two new Cd(II) based metal-organic frameworks (MOFs), {[ Cd(NH2-bdc)(bpe)] center dot 0.5EtOH}(n) (1) and {[ Cd(NO2-bdc)(azbpy)] center dot 4H(2)O} n (2) (NH2-bdc = 2-amino terephthalic acid, bpe = 1,2-bis(4-pyridyl) ethane, ...
Flexible and Rigid Amine-Functionalized Microporous Frameworks Based on Different Secondary Building Units: Supramolecular Isomerism, Selective CO2 Capture, and Catalysis

Haldar, Ritesh; Reddy, Sandeep K.; Suresh, Venkata M.; Mohapatra, Sudip; Balasubramanian, Sundaram; Maji, Tapas Kumar (Wiley-V C H Verlag Gmbh, 2014)

We report the synthesis, structural characterization, and porous properties of two isomeric supramolecular complexes of ([Cd(NH(2)bdc)(bphz)(0.5)]DMFH2O}(n) (NH(2)bdc=2-aminobenzenedicarboxylic acid, bphz=1,2-bis(4-pyrid ...
Slow ligand-induced conformational switch increases the catalytic rate in Plasmodium falciparum hypoxanthine guanine xanthine phosphoribosyltransferase

Roy, Sourav; Karmakar, Tarak; Rao, Vasudeva S. Prahlada; Nagappa, Lakshmeesha K.; Balasubramanian, Sundaram; Balaram, Hemalatha (Royal Society of Chemistry, 2015)

P. falciparum (Pf) hypoxanthine guanine xanthine phosphoribosyltransferase (HGXPRT) exhibits a unique mechanism of activation where the enzyme switches from a low activity (unactivated) to a high activity (activated) state ...
Dissolution of Cellulose in Room Temperature Ionic Liquids: Anion Dependence

Payal, Rajdeep Singh; Bejagam, Karteek K.; Mondal, Anirban; Balasubramanian, Sundaram (American Chemical Society, 2015)

The dissolution of cellulosic biomass in room temperature ionic liquids (RTILs) is studied through free energy calculations of its monomer, viz., cellobiose, within a molecular dynamics simulation approach. The solvation ...
Atomistic simulations of ammonium-based protic ionic liquids: steric effects on structure, low frequency vibrational modes and electrical conductivity

Sunda, Anurag Prakash; Monda, Anirban; Balasubramanian, Sundaram (Royal Society of Chemistry, 2015)

Protic ionic liquids (PILs) are of great interest as electrolytes in various energy applications. Molecular dynamics simulations of trialkylammonium (with varying alkyl group such as methyl, ethyl, and n-propyl) triflate ...
Autoresolution of Segregated and Mixed p-n Stacks by Stereoselective Supramolecular Polymerization in Solution

Narayan, Bhawani; Bejagam, Karteek K.; Balasubramanian, Sundaram; George, Subi J. (Wiley-V C H Verlag Gmbh, 2015)

A chirality driven self-sorting strategy is introduced for the controlled supramolecular organization of donor (D) and acceptor (A) molecules in multicomponent assemblies. The trans-1,2-bis(amido)cyclohexane (trans-BAC) ...
Supramolecular Polymerization: A Coarse Grained Molecular Dynamics Study

Bejagam, Karteek K.; Balasubramanian, Sundaram (American Chemical Society, 2015)

A coarse-grained (CG) force field to model the self-assembly of benzene-1,3,5-tricarboxamide (BTA) class of compounds in nonpolar solvents has been developed. The model includes an intrinsic point dipole embedded on one ...
Vibrational Signatures of Cation-Anion Hydrogen Bonding in Ionic Liquids: A Periodic Density Functional Theory and Molecular Dynamics Study

Mondal, Anirban; Balasubramanian, Sundaram (American Chemical Society, 2015)

Hydrogen bonding in alkylammonium based protic ionic liquids was studied using density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. Normal-mode analysis within the harmonic approximation and ...
Modelling Gas Adsorption in Porous Solids: Roles of Surface Chemistry and Pore Architecture

Bonakala, Satyanarayana; Balasubramanian, Sundaram (Indian Academy of Sciences, 2015)

Modelling the adsorption of small molecule gases such as N-2, CH4 and CO2 in porous solids can provide valuable insights for the development of next generation materials. Employing a grand canonical Monte Carlo simulation ...

Now showing items 1-20 of 33

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